1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one

C20H30N2O2 — CID 120657659

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one
SMILESCC(C)COc1ccc(C(C)(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C20H30N2O2/c1-14(2)13-24-18-7-5-17(6-8-18)20(3,4)19(23)22-11-15-9-21-10-16(15)12-22/h5-8,14-16,21H,9-13H2,1-4H3/t15-,16+
InChIKeyGHDGNDJEGWLRCY-IYBDPMFKSA-N
MW330.47 g/mol
LogP2.68
Rot. Bonds5

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one (PubChem CID 120657659) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one
PubChem CID120657659
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one
SMILESCC(C)COc1ccc(C(C)(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C20H30N2O2/c1-14(2)13-24-18-7-5-17(6-8-18)20(3,4)19(23)22-11-15-9-21-10-16(15)12-22/h5-8,14-16,21H,9-13H2,1-4H3/t15-,16+
InChIKeyGHDGNDJEGWLRCY-IYBDPMFKSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one (CID 120657659) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one is CC(C)COc1ccc(C(C)(C)C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one?
The InChIKey is GHDGNDJEGWLRCY-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-14(2)13-24-18-7-5-17(6-8-18)20(3,4)19(23)22-11-15-9-21-10-16(15)12-22/h5-8,14-16,21H,9-13H2,1-4H3/t15-,16+.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-one is sourced from PubChem (CID 120657659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).